4-{[1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 339947
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-25-17-11-16(6-8-20-17)18(22)21-9-7-14(12-21)10-13-2-4-15(5-3-13)19(23)24/h2-6,8,11,14H,7,9-10,12H2,1H3,(H,23,24)
• InChIKey: ZUXFOOZZEPHLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-{[1-(2-methoxyisonicotinoyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.068682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0527236
• LogD (pH = 7.4): -0.6217094
• Log P: 2.497078
• 摩尔折射率: 93.5144 cm^3
• 极化性: 35.205154 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5